data_XUY
#

_chem_comp.id                                   XUY
_chem_comp.name                                 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H35 N3 O7 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-14
_chem_comp.pdbx_modified_date                   2022-04-22
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       589.723
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XUY
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7LE0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
XUY  C10   C1   C  0  1  N  N  N  19.281  -1.445  14.623   1.778  -2.026   0.015  C10   XUY   1  
XUY  C13   C2   C  0  1  N  N  S  19.728   0.049  16.583  -0.568  -1.211  -0.254  C13   XUY   2  
XUY  C15   C3   C  0  1  N  N  N  21.675   0.647  18.121  -2.832  -0.437   0.208  C15   XUY   3  
XUY  C21   C4   C  0  1  N  N  S  22.984   2.757  20.663  -6.012   1.363   0.287  C21   XUY   4  
XUY  C22   C5   C  0  1  N  N  R  23.513   3.829  20.289  -7.151   1.289   1.335  C22   XUY   5  
XUY  C24   C6   C  0  1  N  N  N  21.272   4.076  19.566  -6.341   3.458   1.429  C24   XUY   6  
XUY  C26   C7   C  0  1  N  N  N  18.381   0.769  16.631  -0.497  -1.312  -1.779  C26   XUY   7  
XUY  C28   C8   C  0  1  Y  N  N  17.706   0.176  19.142  -2.090  -3.117  -2.467  C28   XUY   8  
XUY  C01   C9   C  0  1  Y  N  N  15.576  -4.438  13.284   5.000   2.478   1.269  C01   XUY   9  
XUY  C02   C10  C  0  1  Y  N  N  16.331  -3.583  14.277   4.972   1.127   1.095  C02   XUY  10  
XUY  C03   C11  C  0  1  Y  N  N  17.417  -4.252  15.076   4.361   0.567  -0.017  C03   XUY  11  
XUY  C04   C12  C  0  1  Y  N  N  17.755  -5.694  14.900   3.772   1.377  -0.962  C04   XUY  12  
XUY  C09   C13  C  0  1  N  N  N  20.463  -3.648  14.594   3.224  -2.013   2.100  C09   XUY  13  
XUY  C11   C14  C  0  1  N  N  R  20.153  -0.322  15.169   0.817  -0.870   0.299  C11   XUY  14  
XUY  C18   C15  C  0  1  N  N  R  23.443   1.618  19.610  -5.105   0.157   0.627  C18   XUY  15  
XUY  C19   C16  C  0  1  N  N  N  24.601   1.939  19.262  -5.518  -0.167   2.085  C19   XUY  16  
XUY  C23   C17  C  0  1  N  N  N  21.426   3.006  20.623  -5.269   2.674   0.630  C23   XUY  17  
XUY  C27   C18  C  0  1  Y  N  N  18.110   1.195  18.080  -1.831  -1.768  -2.314  C27   XUY  18  
XUY  C29   C19  C  0  1  Y  N  N  17.445   0.622  20.569  -3.313  -3.534  -2.958  C29   XUY  19  
XUY  C30   C20  C  0  1  Y  N  N  17.582   2.087  20.963  -4.278  -2.603  -3.291  C30   XUY  20  
XUY  C31   C21  C  0  1  Y  N  N  17.983   3.102  19.906  -4.021  -1.254  -3.133  C31   XUY  21  
XUY  C32   C22  C  0  1  Y  N  N  18.239   2.659  18.476  -2.794  -0.836  -2.652  C32   XUY  22  
XUY  C33   C23  C  0  1  N  N  N  21.937  -3.253  14.634   3.618  -3.474   2.323  C33   XUY  23  
XUY  C34   C24  C  0  1  N  N  N  22.741  -4.210  13.751   3.878  -3.711   3.812  C34   XUY  24  
XUY  C35   C25  C  0  1  N  N  N  22.484  -3.349  16.057   2.483  -4.386   1.852  C35   XUY  25  
XUY  C36   C26  C  0  1  Y  N  N  16.036  -8.257  12.450   3.715   5.226  -0.679  C36   XUY  26  
XUY  C38   C27  C  0  1  Y  N  N  16.984  -6.546  13.908   3.791   2.760  -0.801  C38   XUY  27  
XUY  C39   C28  C  0  1  Y  N  N  15.938  -5.923  13.126   4.401   3.332   0.321  C39   XUY  28  
XUY  N08   N1   N  0  1  N  N  N  19.634  -2.687  15.278   3.064  -1.763   0.666  N08   XUY  29  
XUY  N14   N2   N  0  1  N  N  N  20.743   0.962  17.106  -1.516  -0.159   0.122  N14   XUY  30  
XUY  N40   N3   N  0  1  Y  N  N  15.345  -7.039  12.200   4.318   4.676   0.306  N40   XUY  31  
XUY  O06   O1   O  0  1  N  N  N  18.895  -4.158  17.322   4.020  -1.424  -1.584  O06   XUY  32  
XUY  O07   O2   O  0  1  N  N  N  17.583  -2.244  16.828   5.516  -1.675   0.402  O07   XUY  33  
XUY  O12   O3   O  0  1  N  N  N  20.048   0.791  14.324   1.302   0.319  -0.330  O12   XUY  34  
XUY  O16   O4   O  0  1  N  N  N  21.679  -0.424  18.679  -3.232  -1.561  -0.025  O16   XUY  35  
XUY  O17   O5   O  0  1  N  N  N  22.599   1.665  18.392  -3.704   0.529   0.554  O17   XUY  36  
XUY  O20   O6   O  0  1  N  N  N  24.511   3.474  19.202  -6.930   0.095   2.106  O20   XUY  37  
XUY  O25   O7   O  0  1  N  N  N  22.354   4.804  19.665  -7.014   2.438   2.187  O25   XUY  38  
XUY  S05   S1   S  0  1  N  N  N  18.396  -3.329  16.248   4.338  -1.183  -0.220  S05   XUY  39  
XUY  S37   S2   S  0  1  Y  N  N  17.128  -8.019  13.536   3.148   4.065  -1.794  S37   XUY  40  
XUY  H102  H1   H  0  0  N  N  N  18.223  -1.216  14.816   1.357  -2.953   0.404  H102  XUY  41  
XUY  H101  H2   H  0  0  N  N  N  19.443  -1.542  13.539   1.928  -2.118  -1.061  H101  XUY  42  
XUY  H131  H3   H  0  0  N  N  N  19.678  -0.860  17.201  -0.900  -2.163   0.159  H131  XUY  43  
XUY  H211  H4   H  0  0  N  N  N  23.272   2.437  21.675  -6.377   1.340  -0.740  H211  XUY  44  
XUY  H221  H5   H  0  0  N  N  N  24.024   4.378  21.093  -8.129   1.270   0.854  H221  XUY  45  
XUY  H241  H6   H  0  0  N  N  N  20.377   4.685  19.759  -5.879   4.188   2.093  H241  XUY  46  
XUY  H242  H7   H  0  0  N  N  N  21.199   3.624  18.566  -7.032   3.945   0.742  H242  XUY  47  
XUY  H262  H8   H  0  0  N  N  N  18.411   1.657  15.982  -0.252  -0.336  -2.197  H262  XUY  48  
XUY  H261  H9   H  0  0  N  N  N  17.585   0.091  16.288   0.272  -2.032  -2.060  H261  XUY  49  
XUY  H281  H10  H  0  0  N  N  N  17.605  -0.866  18.877  -1.335  -3.845  -2.207  H281  XUY  50  
XUY  H011  H11  H  0  0  N  N  N  14.785  -4.006  12.688   5.480   2.897   2.141  H011  XUY  51  
XUY  H021  H12  H  0  0  N  N  N  16.101  -2.536  14.407   5.433   0.485   1.832  H021  XUY  52  
XUY  H041  H13  H  0  0  N  N  N  18.552  -6.134  15.481   3.297   0.940  -1.828  H041  XUY  53  
XUY  H092  H14  H  0  0  N  N  N  20.140  -3.714  13.545   2.283  -1.808   2.612  H092  XUY  54  
XUY  H091  H15  H  0  0  N  N  N  20.344  -4.629  15.077   4.002  -1.362   2.498  H091  XUY  55  
XUY  H111  H16  H  0  0  N  N  N  21.194  -0.675  15.201   0.749  -0.710   1.375  H111  XUY  56  
XUY  H181  H17  H  0  0  N  N  N  23.366   0.634  20.096  -5.316  -0.685  -0.032  H181  XUY  57  
XUY  H191  H18  H  0  0  N  N  N  24.853   1.516  18.278  -5.312  -1.211   2.319  H191  XUY  58  
XUY  H192  H19  H  0  0  N  N  N  25.345   1.612  20.003  -5.003   0.491   2.785  H192  XUY  59  
XUY  H232  H20  H  0  0  N  N  N  21.058   3.359  21.598  -4.396   2.468   1.250  H232  XUY  60  
XUY  H231  H21  H  0  0  N  N  N  20.888   2.090  20.338  -4.985   3.215  -0.273  H231  XUY  61  
XUY  H291  H22  H  0  0  N  N  N  17.159  -0.107  21.313  -3.513  -4.589  -3.082  H291  XUY  62  
XUY  H301  H23  H  0  0  N  N  N  17.397   2.400  21.980  -5.234  -2.929  -3.675  H301  XUY  63  
XUY  H311  H24  H  0  0  N  N  N  18.086   4.143  20.173  -4.775  -0.526  -3.394  H311  XUY  64  
XUY  H321  H25  H  0  0  N  N  N  18.516   3.391  17.732  -2.592   0.218  -2.533  H321  XUY  65  
XUY  H331  H26  H  0  0  N  N  N  22.053  -2.224  14.263   4.522  -3.697   1.756  H331  XUY  66  
XUY  H343  H27  H  0  0  N  N  N  23.804  -3.928  13.777   2.974  -3.488   4.379  H343  XUY  67  
XUY  H341  H28  H  0  0  N  N  N  22.625  -5.238  14.124   4.159  -4.752   3.970  H341  XUY  68  
XUY  H342  H29  H  0  0  N  N  N  22.372  -4.152  12.716   4.686  -3.062   4.148  H342  XUY  69  
XUY  H352  H30  H  0  0  N  N  N  21.921  -2.669  16.713   2.386  -4.315   0.768  H352  XUY  70  
XUY  H351  H31  H  0  0  N  N  N  22.378  -4.381  16.422   2.705  -5.416   2.130  H351  XUY  71  
XUY  H353  H32  H  0  0  N  N  N  23.547  -3.066  16.061   1.549  -4.076   2.322  H353  XUY  72  
XUY  H361  H33  H  0  0  N  N  N  15.835  -9.200  11.963   3.586   6.292  -0.794  H361  XUY  73  
XUY  H141  H34  H  0  0  N  N  N  20.781   1.882  16.715  -1.197   0.738   0.308  H141  XUY  74  
XUY  H121  H35  H  0  0  N  N  N  20.590   1.496  14.659   1.311   0.277  -1.296  H121  XUY  75  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
XUY  N40  C36   DOUB  Y  N   1  
XUY  N40  C39   SING  Y  N   2  
XUY  C36  S37   SING  Y  N   3  
XUY  C39  C01   DOUB  Y  N   4  
XUY  C39  C38   SING  Y  N   5  
XUY  C01  C02   SING  Y  N   6  
XUY  S37  C38   SING  Y  N   7  
XUY  C34  C33   SING  N  N   8  
XUY  C38  C04   DOUB  Y  N   9  
XUY  C02  C03   DOUB  Y  N  10  
XUY  O12  C11   SING  N  N  11  
XUY  C09  C33   SING  N  N  12  
XUY  C09  N08   SING  N  N  13  
XUY  C10  C11   SING  N  N  14  
XUY  C10  N08   SING  N  N  15  
XUY  C33  C35   SING  N  N  16  
XUY  C04  C03   SING  Y  N  17  
XUY  C03  S05   SING  N  N  18  
XUY  C11  C13   SING  N  N  19  
XUY  N08  S05   SING  N  N  20  
XUY  S05  O07   DOUB  N  N  21  
XUY  S05  O06   DOUB  N  N  22  
XUY  C13  C26   SING  N  N  23  
XUY  C13  N14   SING  N  N  24  
XUY  C26  C27   SING  N  N  25  
XUY  N14  C15   SING  N  N  26  
XUY  C27  C32   DOUB  Y  N  27  
XUY  C27  C28   SING  Y  N  28  
XUY  C15  O17   SING  N  N  29  
XUY  C15  O16   DOUB  N  N  30  
XUY  O17  C18   SING  N  N  31  
XUY  C32  C31   SING  Y  N  32  
XUY  C28  C29   DOUB  Y  N  33  
XUY  O20  C19   SING  N  N  34  
XUY  O20  C22   SING  N  N  35  
XUY  C19  C18   SING  N  N  36  
XUY  C24  O25   SING  N  N  37  
XUY  C24  C23   SING  N  N  38  
XUY  C18  C21   SING  N  N  39  
XUY  O25  C22   SING  N  N  40  
XUY  C31  C30   DOUB  Y  N  41  
XUY  C22  C21   SING  N  N  42  
XUY  C29  C30   SING  Y  N  43  
XUY  C23  C21   SING  N  N  44  
XUY  C10  H102  SING  N  N  45  
XUY  C10  H101  SING  N  N  46  
XUY  C13  H131  SING  N  N  47  
XUY  C21  H211  SING  N  N  48  
XUY  C22  H221  SING  N  N  49  
XUY  C24  H241  SING  N  N  50  
XUY  C24  H242  SING  N  N  51  
XUY  C26  H262  SING  N  N  52  
XUY  C26  H261  SING  N  N  53  
XUY  C28  H281  SING  N  N  54  
XUY  C01  H011  SING  N  N  55  
XUY  C02  H021  SING  N  N  56  
XUY  C04  H041  SING  N  N  57  
XUY  C09  H092  SING  N  N  58  
XUY  C09  H091  SING  N  N  59  
XUY  C11  H111  SING  N  N  60  
XUY  C18  H181  SING  N  N  61  
XUY  C19  H191  SING  N  N  62  
XUY  C19  H192  SING  N  N  63  
XUY  C23  H232  SING  N  N  64  
XUY  C23  H231  SING  N  N  65  
XUY  C29  H291  SING  N  N  66  
XUY  C30  H301  SING  N  N  67  
XUY  C31  H311  SING  N  N  68  
XUY  C32  H321  SING  N  N  69  
XUY  C33  H331  SING  N  N  70  
XUY  C34  H343  SING  N  N  71  
XUY  C34  H341  SING  N  N  72  
XUY  C34  H342  SING  N  N  73  
XUY  C35  H352  SING  N  N  74  
XUY  C35  H351  SING  N  N  75  
XUY  C35  H353  SING  N  N  76  
XUY  C36  H361  SING  N  N  77  
XUY  N14  H141  SING  N  N  78  
XUY  O12  H121  SING  N  N  79  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
XUY  SMILES            ACDLabs               12.01  "C(C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)O)N(CC(C)C)S(c4ccc5c(c4)scn5)(=O)=O"  
XUY  InChI             InChI                 1.03   "InChI=1S/C28H35N3O7S2/c1-18(2)14-31(40(34,35)20-8-9-22-26(13-20)39-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)38-25-16-37-27-21(25)10-11-36-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1"  
XUY  InChIKey          InChI                 1.03   CUUIMBADMOHKFR-HHJUPYMQSA-N  
XUY  SMILES_CANONICAL  CACTVS                3.385  "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4"  
XUY  SMILES            CACTVS                3.385  "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4"  
XUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5"  
XUY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
XUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate"  
XUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XUY  "Create component"  2021-01-14  RCSB  
XUY  "Initial release"   2022-04-27  RCSB  
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